Information card for entry 7238046

Structure parameters

• Formula: C9 H12 N2 O
• Calculated formula: C9 H12 N2 O
• Title of publication: Multi-component solvent-free cascade reaction of 2-cyanoacetamides: regioselective synthesis of pyridin-2-ones bearing quaternary centers
• Authors of publication: Kong, Lingbin; Huang, Rong; He, Haodan; Fan, Yunxiang; Lin, Jun; Yan, Shengjiao
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 256 - 264
• a: 6.4219 ± 0.0012 Å
• b: 10.741 ± 0.002 Å
• c: 13.507 ± 0.003 Å
• α: 90°
• β: 95.887 ± 0.003°
• γ: 90°
• Cell volume: 926.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No